Principles and Applications of Quantum Chemistry

Description

Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules.Simplified mathematical content and derivations for reader understandingUseful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT)Accessible level for students and researchers interested in the use of quantum chemistry tools Content: Front Matter,Copyright,Dedication,List of Figures,List of Tables,Biography,Preface,AcknowledgmentEntitled to full text1 - Basic Principles of Quantum Chemistry, Pages 1-46 2 - Many-Electron Atoms and Self-consistent Fields, Pages 47-62 3 - Self-consistent Field Molecular Orbital Theory, Pages 63-125 4 - Approximate Molecular Orbital Theories, Pages 127-153 Chapter 5 - Density Functional Theory (DFT) and Time Dependent DFT (TDDFT), Pages 155-194 Chapter 6 - Electron Density Analysis and Electrostatic Potential, Pages 195-214 7 - Molecular Geometry Predictions, Pages 215-246 8 - Vibrational Frequencies and Intensities, Pages 247-289 9 - Interaction of Radiation and Matter and Electronic Spectra, Pages 291-337 10 - Energy and Force Concepts in Chemical Bonding, Pages 339-357 11 - Topological Analysis of Electron Density—Quantum Theory of Atoms in Molecules, Pages 359-384 12 - Characterization of Chemical Reactions, Pages 385-433 Index, Pages 435-446